3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid

C26H29N7O5S2 — CID 69090366

About 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid (PubChem CID 69090366) has the molecular formula C26H29N7O5S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid
• PubChem CID: 69090366
• Molecular Formula: C26H29N7O5S2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.17
• IUPAC Name: 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid
• SMILES: CC(C)[C@H](CNC(Cc1c[nH]c2ccccc12)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C26H29N7O5S2/c1-15(2)23(12-29-22(25(34)35)9-16-11-28-20-6-4-3-5-19(16)20)33-13-17(31-32-33)14-38-18-7-8-21-24(10-18)39-26(30-21)40(27,36)37/h3-8,10-11,13,15,22-23,28-29H,9,12,14H2,1-2H3,(H,34,35)(H2,27,36,37)/t22?,23-/m0/s1
• InChIKey: NBNQNVLSMCZVSB-WCSIJFPASA-N
• XLogP: 3.08
• TPSA: 178.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid?

The IUPAC name of 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid (CID 69090366) is 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid.

What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid?

The canonical SMILES for 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid is CC(C)[C@H](CNC(Cc1c[nH]c2ccccc12)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid?

The InChIKey is NBNQNVLSMCZVSB-WCSIJFPASA-N. The full InChI is InChI=1S/C26H29N7O5S2/c1-15(2)23(12-29-22(25(34)35)9-16-11-28-20-6-4-3-5-19(16)20)33-13-17(31-32-33)14-38-18-7-8-21-24(10-18)39-26(30-21)40(27,36)37/h3-8,10-11,13,15,22-23,28-29H,9,12,14H2,1-2H3,(H,34,35)(H2,27,36,37)/t22?,23-/m0/s1.

What are the key properties of 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid?

3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid has a molecular weight of 583.70 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butyl]amino]propanoic acid is sourced from PubChem (CID 69090366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).